1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid

C19H27NO4 — CID 170988150

IUPAC1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCCCCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c20-19(18(22)23)13-9-4-2-1-3-8-12-16(19)17(21)24-14-15-10-6-5-7-11-15/h5-7,10-11,16H,1-4,8-9,12-14,20H2,(H,22,23)
InChIKeyLLGACLXGTIWXGF-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.26
Rot. Bonds4

About 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid

1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid (PubChem CID 170988150) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
PubChem CID170988150
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCCCCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c20-19(18(22)23)13-9-4-2-1-3-8-12-16(19)17(21)24-14-15-10-6-5-7-11-15/h5-7,10-11,16H,1-4,8-9,12-14,20H2,(H,22,23)
InChIKeyLLGACLXGTIWXGF-UHFFFAOYSA-N
XLogP3.26
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 6-azaspiro[2.5]octane-2-carboxylate
CID 163299046
benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
CID 118601136
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid?
The IUPAC name of 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid (CID 170988150) is 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid is NC1(C(=O)O)CCCCCCCCC1C(=O)OCc1ccccc1.
What is the InChIKey of 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid?
The InChIKey is LLGACLXGTIWXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c20-19(18(22)23)13-9-4-2-1-3-8-12-16(19)17(21)24-14-15-10-6-5-7-11-15/h5-7,10-11,16H,1-4,8-9,12-14,20H2,(H,22,23).
What are the key properties of 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid?
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid is sourced from PubChem (CID 170988150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).