ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

C15H28ClN3O4 — CID 142762316

IUPACethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(N)=O)[C@@H](N)C1.Cl
InChIInChI=1S/C15H27N3O4.ClH/c1-4-10(5-2)22-12-8-9(14(19)21-6-3)7-11(16)13(12)18-15(17)20;/h8,10-13H,4-7,16H2,1-3H3,(H3,17,18,20);1H/t11-,12+,13+;/m0./s1
InChIKeyNDOUCDITVDJMPV-LUHWTZLKSA-N
MW349.86 g/mol
LogP1.24
Rot. Bonds7

About ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride (PubChem CID 142762316) has the molecular formula C15H28ClN3O4 and a molecular weight of 349.86 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
PubChem CID142762316
Molecular FormulaC15H28ClN3O4
Molecular Weight349.86 g/mol
Exact Mass349.18
IUPAC Nameethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(N)=O)[C@@H](N)C1.Cl
InChIInChI=1S/C15H27N3O4.ClH/c1-4-10(5-2)22-12-8-9(14(19)21-6-3)7-11(16)13(12)18-15(17)20;/h8,10-13H,4-7,16H2,1-3H3,(H3,17,18,20);1H/t11-,12+,13+;/m0./s1
InChIKeyNDOUCDITVDJMPV-LUHWTZLKSA-N
XLogP1.24
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride (CID 142762316) is ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(N)=O)[C@@H](N)C1.Cl.
What is the InChIKey of ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
The InChIKey is NDOUCDITVDJMPV-LUHWTZLKSA-N. The full InChI is InChI=1S/C15H27N3O4.ClH/c1-4-10(5-2)22-12-8-9(14(19)21-6-3)7-11(16)13(12)18-15(17)20;/h8,10-13H,4-7,16H2,1-3H3,(H3,17,18,20);1H/t11-,12+,13+;/m0./s1.
What are the key properties of ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride?
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride is sourced from PubChem (CID 142762316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).