(2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride

C19H26ClFN4O3 — CID 69351752

IUPAC(2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride
SMILESCl.N#C[C@@H]1C[C@H](F)CN1C(=O)CCCCCNC(=O)OCc1ccccc1N
InChIInChI=1S/C19H25FN4O3.ClH/c20-15-10-16(11-21)24(12-15)18(25)8-2-1-5-9-23-19(26)27-13-14-6-3-4-7-17(14)22;/h3-4,6-7,15-16H,1-2,5,8-10,12-13,22H2,(H,23,26);1H/t15-,16-;/m0./s1
InChIKeyNXRVGVUBHUNTNB-MOGJOVFKSA-N
MW412.89 g/mol
LogP2.94
Rot. Bonds8

About (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride

(2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride (PubChem CID 69351752) has the molecular formula C19H26ClFN4O3 and a molecular weight of 412.89 g/mol. Its IUPAC name is (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride
PubChem CID69351752
Molecular FormulaC19H26ClFN4O3
Molecular Weight412.89 g/mol
Exact Mass412.17
IUPAC Name(2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride
SMILESCl.N#C[C@@H]1C[C@H](F)CN1C(=O)CCCCCNC(=O)OCc1ccccc1N
InChIInChI=1S/C19H25FN4O3.ClH/c20-15-10-16(11-21)24(12-15)18(25)8-2-1-5-9-23-19(26)27-13-14-6-3-4-7-17(14)22;/h3-4,6-7,15-16H,1-2,5,8-10,12-13,22H2,(H,23,26);1H/t15-,16-;/m0./s1
InChIKeyNXRVGVUBHUNTNB-MOGJOVFKSA-N
XLogP2.94
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride?
The IUPAC name of (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride (CID 69351752) is (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride.
What is the SMILES notation for (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride?
The canonical SMILES for (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride is Cl.N#C[C@@H]1C[C@H](F)CN1C(=O)CCCCCNC(=O)OCc1ccccc1N.
What is the InChIKey of (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride?
The InChIKey is NXRVGVUBHUNTNB-MOGJOVFKSA-N. The full InChI is InChI=1S/C19H25FN4O3.ClH/c20-15-10-16(11-21)24(12-15)18(25)8-2-1-5-9-23-19(26)27-13-14-6-3-4-7-17(14)22;/h3-4,6-7,15-16H,1-2,5,8-10,12-13,22H2,(H,23,26);1H/t15-,16-;/m0./s1.
What are the key properties of (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride?
(2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)methyl N-[6-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-6-oxohexyl]carbamate;hydrochloride is sourced from PubChem (CID 69351752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).