methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate

C25H38N2O6 — CID 170010642

IUPACmethyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](CC2O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N2O6/c1-24(2,3)33-23(31)26-20(25-10-13-5-14(11-25)7-15(6-13)12-25)21(29)27-16-8-17(18(28)9-16)19(27)22(30)32-4/h13-20,28H,5-12H2,1-4H3,(H,26,31)/t13?,14?,15?,16-,17+,18?,19-,20+,25?/m0/s1
InChIKeyNCJNSIDWQRZJJG-PUCXWJRISA-N
MW462.59 g/mol
LogP2.62
Rot. Bonds4

About methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 170010642) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID170010642
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Namemethyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](CC2O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N2O6/c1-24(2,3)33-23(31)26-20(25-10-13-5-14(11-25)7-15(6-13)12-25)21(29)27-16-8-17(18(28)9-16)19(27)22(30)32-4/h13-20,28H,5-12H2,1-4H3,(H,26,31)/t13?,14?,15?,16-,17+,18?,19-,20+,25?/m0/s1
InChIKeyNCJNSIDWQRZJJG-PUCXWJRISA-N
XLogP2.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010519
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010555
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
tert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 144664550
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
CID 169433797
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 170010642) is methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](CC2O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is NCJNSIDWQRZJJG-PUCXWJRISA-N. The full InChI is InChI=1S/C25H38N2O6/c1-24(2,3)33-23(31)26-20(25-10-13-5-14(11-25)7-15(6-13)12-25)21(29)27-16-8-17(18(28)9-16)19(27)22(30)32-4/h13-20,28H,5-12H2,1-4H3,(H,26,31)/t13?,14?,15?,16-,17+,18?,19-,20+,25?/m0/s1.
What are the key properties of methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 170010642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).