ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate

C12H18N2O3 — CID 7439494

IUPACethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate
SMILESCCO/C(=N\[C@@H](C)CC)NC(=O)c1ccco1
InChIInChI=1S/C12H18N2O3/c1-4-9(3)13-12(16-5-2)14-11(15)10-7-6-8-17-10/h6-9H,4-5H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKeyPWHMVSSLIVJWJQ-VIFPVBQESA-N
MW238.29 g/mol
LogP2.20
Rot. Bonds4

About ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate

ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate (PubChem CID 7439494) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate.

Molecular Properties

Compound Nameethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate
PubChem CID7439494
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate
SMILESCCO/C(=N\[C@@H](C)CC)NC(=O)c1ccco1
InChIInChI=1S/C12H18N2O3/c1-4-9(3)13-12(16-5-2)14-11(15)10-7-6-8-17-10/h6-9H,4-5H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKeyPWHMVSSLIVJWJQ-VIFPVBQESA-N
XLogP2.20
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-(furan-2-carbonyl)-N'-(3-methylbutyl)carbamimidate
CID 7297610
2-methoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(furan-2-carbonyl)carbamimidate
CID 7338343
propan-2-yl N-(furan-2-carbonyl)-N'-(3-phenylpropyl)carbamimidate
CID 4235851
N-(ethylcarbamoyl)furan-2-carboxamide
CID 131178690
2-methylpropyl N'-butan-2-yl-N-(3-methylbenzoyl)carbamimidate
CID 46126214
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
2-methylpropyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-carbonyl)carbamimidate
CID 7347954
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
CID 7493804
N-(3-amino-3-hydroxyimino-2-methylpropyl)furan-2-carboxamide
CID 76952760
ethyl 2-[4-(furan-2-carbonylamino)butanoylamino]propanoate
CID 61343133

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate?
The IUPAC name of ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate (CID 7439494) is ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate.
What is the SMILES notation for ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate?
The canonical SMILES for ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate is CCO/C(=N\[C@@H](C)CC)NC(=O)c1ccco1.
What is the InChIKey of ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate?
The InChIKey is PWHMVSSLIVJWJQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-9(3)13-12(16-5-2)14-11(15)10-7-6-8-17-10/h6-9H,4-5H2,1-3H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate?
ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate has a molecular weight of 238.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate is sourced from PubChem (CID 7439494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).