benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate

C24H35FN4O4 — CID 70329439

IUPACbenzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate
SMILESCN(C)C(=O)C(C1CCC(NC(=O)OCc2ccccc2)CC1)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C24H35FN4O4/c1-28(2)22(30)20(21(26)23(31)29-13-12-18(25)14-29)17-8-10-19(11-9-17)27-24(32)33-15-16-6-4-3-5-7-16/h3-7,17-21H,8-15,26H2,1-2H3,(H,27,32)/t17?,18-,19?,20?,21?/m0/s1
InChIKeySRYDWEDFHSRFRN-ANSLWWGBSA-N
MW462.57 g/mol
LogP2.07
Rot. Bonds7

About benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate

benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate (PubChem CID 70329439) has the molecular formula C24H35FN4O4 and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate
PubChem CID70329439
Molecular FormulaC24H35FN4O4
Molecular Weight462.57 g/mol
Exact Mass462.26
IUPAC Namebenzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate
SMILESCN(C)C(=O)C(C1CCC(NC(=O)OCc2ccccc2)CC1)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C24H35FN4O4/c1-28(2)22(30)20(21(26)23(31)29-13-12-18(25)14-29)17-8-10-19(11-9-17)27-24(32)33-15-16-6-4-3-5-7-16/h3-7,17-21H,8-15,26H2,1-2H3,(H,27,32)/t17?,18-,19?,20?,21?/m0/s1
InChIKeySRYDWEDFHSRFRN-ANSLWWGBSA-N
XLogP2.07
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622687
benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate
CID 171593752
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
CID 77143795
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate
CID 167193874
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate (CID 70329439) is benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate is CN(C)C(=O)C(C1CCC(NC(=O)OCc2ccccc2)CC1)C(N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate?
The InChIKey is SRYDWEDFHSRFRN-ANSLWWGBSA-N. The full InChI is InChI=1S/C24H35FN4O4/c1-28(2)22(30)20(21(26)23(31)29-13-12-18(25)14-29)17-8-10-19(11-9-17)27-24(32)33-15-16-6-4-3-5-7-16/h3-7,17-21H,8-15,26H2,1-2H3,(H,27,32)/t17?,18-,19?,20?,21?/m0/s1.
What are the key properties of benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate?
benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate has a molecular weight of 462.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-amino-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 70329439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).