(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid

C12H22N2O4 — CID 40630548

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCNCC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-12(9(15)16)5-4-7-13-8-6-12/h13H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyPRTWPIDAAICYQL-LBPRGKRZSA-N
MW258.32 g/mol
LogP1.11
Rot. Bonds2

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid (PubChem CID 40630548) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
PubChem CID40630548
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCNCC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-12(9(15)16)5-4-7-13-8-6-12/h13H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyPRTWPIDAAICYQL-LBPRGKRZSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
CID 126961471
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
tert-butyl (3S)-3-(methylamino)piperidine-3-carboxylate
CID 52987650
tert-butyl N-(3-ethylpiperidin-3-yl)carbamate
CID 84726051
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
tert-butyl N-[3-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 86716672
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid (CID 40630548) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCNCC1.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid?
The InChIKey is PRTWPIDAAICYQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-12(9(15)16)5-4-7-13-8-6-12/h13H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid is sourced from PubChem (CID 40630548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).