4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

C13H23NO4 — CID 138040368

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNSKDBCZQSCYLAP-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.54
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (PubChem CID 138040368) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
PubChem CID138040368
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNSKDBCZQSCYLAP-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3S)-3-(((tert-butoxy)carbonyl)amino)cyclopentane-1-carboxylic acid
CID 1512526
2-((1s,4s)-4-(((Tert-butoxy)carbonyl)amino)cyclohexyl)acetic acid
CID 11253897
(1S,3S)-3-((tert-Butoxycarbonyl)amino)cyclopentane-1-carboxylic acid
CID 1512528
(1S,3R)-3-(((tert-butoxy)carbonyl)amino)cyclopentane-1-carboxylic acid
CID 1512529
4-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 2755996
3-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid
CID 5224745
rac-2-((1R,3S)-3-(((tert-butoxy)carbonyl)amino)cyclopentyl)acetic acid
CID 18453432
(2S)-2-(((tert-Butoxy)carbonyl)amino-2-cycloheptylacetic acid
CID 45489696
2-{[(Tert-butoxy)carbonyl]amino}-2-cycloheptylacetic acid
CID 52911095
3-{[(Tert-butoxy)carbonyl]amino}-3-cycloheptylpropanoic acid
CID 65911325
rac-2-[(1R,3S)-3-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid
CID 69909588
2-(3-{[(Tert-butoxy)carbonyl]amino}cyclobutyl)acetic acid
CID 84692677

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (CID 138040368) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The InChIKey is NSKDBCZQSCYLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 138040368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).