methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate

C16H28N2O4 — CID 175763074

IUPACmethyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)17-13-7-8-18(9-11-5-6-11)10-12(13)14(19)21-4/h11-13H,5-10H2,1-4H3,(H,17,20)/t12-,13-/m1/s1
InChIKeyCUSNOEPQRCHIIU-CHWSQXEVSA-N
MW312.41 g/mol
LogP1.78
Rot. Bonds4

About methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate

methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate (PubChem CID 175763074) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
PubChem CID175763074
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)17-13-7-8-18(9-11-5-6-11)10-12(13)14(19)21-4/h11-13H,5-10H2,1-4H3,(H,17,20)/t12-,13-/m1/s1
InChIKeyCUSNOEPQRCHIIU-CHWSQXEVSA-N
XLogP1.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
methyl (3S,4S)-1-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 129493931
tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
CID 53256386
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 96884692
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate (CID 175763074) is methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate is COC(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The InChIKey is CUSNOEPQRCHIIU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)17-13-7-8-18(9-11-5-6-11)10-12(13)14(19)21-4/h11-13H,5-10H2,1-4H3,(H,17,20)/t12-,13-/m1/s1.
What are the key properties of methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate is sourced from PubChem (CID 175763074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).