methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate

C16H28N2O2 — CID 59063050

IUPACmethyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate
SMILESC=C(C)N[C@@H]1CC(C(=O)OC)=C[C@H]1C(N)C(CC)CC
InChIInChI=1S/C16H28N2O2/c1-6-11(7-2)15(17)13-8-12(16(19)20-5)9-14(13)18-10(3)4/h8,11,13-15,18H,3,6-7,9,17H2,1-2,4-5H3/t13-,14-,15?/m1/s1
InChIKeyDSBWDTBYHCUOGW-GRKKQISMSA-N
MW280.41 g/mol
LogP2.36
Rot. Bonds7

About methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate

methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate (PubChem CID 59063050) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate
PubChem CID59063050
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Namemethyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate
SMILESC=C(C)N[C@@H]1CC(C(=O)OC)=C[C@H]1C(N)C(CC)CC
InChIInChI=1S/C16H28N2O2/c1-6-11(7-2)15(17)13-8-12(16(19)20-5)9-14(13)18-10(3)4/h8,11,13-15,18H,3,6-7,9,17H2,1-2,4-5H3/t13-,14-,15?/m1/s1
InChIKeyDSBWDTBYHCUOGW-GRKKQISMSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
CID 58633239
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
CID 170455201
2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
CID 155662971
methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 66524789
methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
CID 146177845
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 46201074
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate?
The IUPAC name of methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate (CID 59063050) is methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate is C=C(C)N[C@@H]1CC(C(=O)OC)=C[C@H]1C(N)C(CC)CC.
What is the InChIKey of methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate?
The InChIKey is DSBWDTBYHCUOGW-GRKKQISMSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-6-11(7-2)15(17)13-8-12(16(19)20-5)9-14(13)18-10(3)4/h8,11,13-15,18H,3,6-7,9,17H2,1-2,4-5H3/t13-,14-,15?/m1/s1.
What are the key properties of methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate?
methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-(1-amino-2-ethylbutyl)-4-(prop-1-en-2-ylamino)cyclopentene-1-carboxylate is sourced from PubChem (CID 59063050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).