tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate

C16H25ClN4O4 — CID 86648462

IUPACtert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1
InChIInChI=1S/C16H25ClN4O4/c1-9-12(17)20-13(18-9)14(22)19-10-6-7-21(8-11(10)24-5)15(23)25-16(2,3)4/h10-11H,6-8H2,1-5H3,(H,18,20)(H,19,22)/t10-,11+/m0/s1
InChIKeyWTULTKZNOYJODE-WDEREUQCSA-N
MW372.85 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 86648462) has the molecular formula C16H25ClN4O4 and a molecular weight of 372.85 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
PubChem CID86648462
Molecular FormulaC16H25ClN4O4
Molecular Weight372.85 g/mol
Exact Mass372.16
IUPAC Nametert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1
InChIInChI=1S/C16H25ClN4O4/c1-9-12(17)20-13(18-9)14(22)19-10-6-7-21(8-11(10)24-5)15(23)25-16(2,3)4/h10-11H,6-8H2,1-5H3,(H,18,20)(H,19,22)/t10-,11+/m0/s1
InChIKeyWTULTKZNOYJODE-WDEREUQCSA-N
XLogP2.13
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 130156406
tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 142704345
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077990
ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 71046604
tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
CID 70868787
tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647412
tert-butyl 3-methoxy-4-nitrosopiperidine-1-carboxylate
CID 143402030
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 68629011
2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 140558084

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate (CID 86648462) is tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1.
What is the InChIKey of tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The InChIKey is WTULTKZNOYJODE-WDEREUQCSA-N. The full InChI is InChI=1S/C16H25ClN4O4/c1-9-12(17)20-13(18-9)14(22)19-10-6-7-21(8-11(10)24-5)15(23)25-16(2,3)4/h10-11H,6-8H2,1-5H3,(H,18,20)(H,19,22)/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 372.85 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 86648462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).