(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid

C25H27NO4 — CID 102260015

IUPAC(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@H]2C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C25H27NO4/c1-25(2)14-11-20(25)22(23(27)28)21(12-14)26-24(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-22H,11-13H2,1-2H3,(H,26,29)(H,27,28)/t14-,20+,21+,22+/m1/s1
InChIKeyMDDFUVBOCDYWRH-BNQVVEKUSA-N
MW405.49 g/mol
LogP4.66
Rot. Bonds4

About (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid

(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid (PubChem CID 102260015) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
PubChem CID102260015
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@H]2C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C25H27NO4/c1-25(2)14-11-20(25)22(23(27)28)21(12-14)26-24(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-22H,11-13H2,1-2H3,(H,26,29)(H,27,28)/t14-,20+,21+,22+/m1/s1
InChIKeyMDDFUVBOCDYWRH-BNQVVEKUSA-N
XLogP4.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 165449157
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124935093
(1S,2S,3R,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,2R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 127239798
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
(3R,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-2,2,6,6-tetramethylpiperidine-3-carboxylic acid
CID 46781668
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate
CID 175351232
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid (CID 102260015) is (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid is CC1(C)[C@H]2C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](C(=O)O)[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
The InChIKey is MDDFUVBOCDYWRH-BNQVVEKUSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2)14-11-20(25)22(23(27)28)21(12-14)26-24(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-22H,11-13H2,1-2H3,(H,26,29)(H,27,28)/t14-,20+,21+,22+/m1/s1.
What are the key properties of (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid is sourced from PubChem (CID 102260015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).