methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate

C16H28N2O4 — CID 87619758

IUPACmethyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
SMILESCCCCCO[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NCCC=O
InChIInChI=1S/C16H28N2O4/c1-3-4-5-9-22-14-11-12(16(20)21-2)10-13(17)15(14)18-7-6-8-19/h8,11,13-15,18H,3-7,9-10,17H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyGZOVXNNHEBSQMB-RRFJBIMHSA-N
MW312.41 g/mol
LogP0.94
Rot. Bonds10

About methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate

methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate (PubChem CID 87619758) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
PubChem CID87619758
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
SMILESCCCCCO[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NCCC=O
InChIInChI=1S/C16H28N2O4/c1-3-4-5-9-22-14-11-12(16(20)21-2)10-13(17)15(14)18-7-6-8-19/h8,11,13-15,18H,3-7,9-10,17H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyGZOVXNNHEBSQMB-RRFJBIMHSA-N
XLogP0.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
CID 10895705
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate
CID 66863152
octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 175368764
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethane;methanol;(4R)-4-methoxy-N-methyl-3-pentoxycyclohepta-1,5-dien-1-amine
CID 155704328
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate (CID 87619758) is methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate is CCCCCO[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NCCC=O.
What is the InChIKey of methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate?
The InChIKey is GZOVXNNHEBSQMB-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-3-4-5-9-22-14-11-12(16(20)21-2)10-13(17)15(14)18-7-6-8-19/h8,11,13-15,18H,3-7,9-10,17H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate?
methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate is sourced from PubChem (CID 87619758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).