2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate

C23H38N2O4 — CID 58254775

IUPAC2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@@]1(NC(=O)OC(C)(C)C)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C23H38N2O4/c1-14(2)23(24-20(26)29-22(3,4)5)6-7-25(13-23)21(27)28-19-17-9-15-8-16(11-17)12-18(19)10-15/h14-19H,6-13H2,1-5H3,(H,24,26)/t15?,16?,17?,18?,19?,23-/m1/s1
InChIKeyKDNVVPSQKZZEQJ-LJMZLWFLSA-N
MW406.57 g/mol
LogP4.57
Rot. Bonds3

About 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate

2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 58254775) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID58254775
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@@]1(NC(=O)OC(C)(C)C)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C23H38N2O4/c1-14(2)23(24-20(26)29-22(3,4)5)6-7-25(13-23)21(27)28-19-17-9-15-8-16(11-17)12-18(19)10-15/h14-19H,6-13H2,1-5H3,(H,24,26)/t15?,16?,17?,18?,19?,23-/m1/s1
InChIKeyKDNVVPSQKZZEQJ-LJMZLWFLSA-N
XLogP4.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-adamantyl (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpyrrolidine-1-carboxylate;2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 158941748
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 52944645
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
CID 58254753
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253
tert-butyl N-[1-(1-hydroxy-2-methylpropyl)cyclopropyl]carbamate
CID 167733960
tert-butyl N-[1-[(1,4-dimethylpiperidin-4-yl)carbamoyl]cyclopropyl]carbamate
CID 134435769
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate (CID 58254775) is 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate is CC(C)[C@@]1(NC(=O)OC(C)(C)C)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is KDNVVPSQKZZEQJ-LJMZLWFLSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-14(2)23(24-20(26)29-22(3,4)5)6-7-25(13-23)21(27)28-19-17-9-15-8-16(11-17)12-18(19)10-15/h14-19H,6-13H2,1-5H3,(H,24,26)/t15?,16?,17?,18?,19?,23-/m1/s1.
What are the key properties of 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate?
2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58254775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).