1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

C27H30N2O6 — CID 178196010

IUPAC1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c1-34-16-27(25(31)32)11-6-12-29(27)24(30)22-13-17(22)14-28-26(33)35-15-23-20-9-4-2-7-18(20)19-8-3-5-10-21(19)23/h2-5,7-10,17,22-23H,6,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,22-,27?/m0/s1
InChIKeyATHKBNYVZFKMFC-NUAUYEDOSA-N
MW478.55 g/mol
LogP3.25
Rot. Bonds8

About 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 178196010) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID178196010
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c1-34-16-27(25(31)32)11-6-12-29(27)24(30)22-13-17(22)14-28-26(33)35-15-23-20-9-4-2-7-18(20)19-8-3-5-10-21(19)23/h2-5,7-10,17,22-23H,6,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,22-,27?/m0/s1
InChIKeyATHKBNYVZFKMFC-NUAUYEDOSA-N
XLogP3.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 178198792
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-3-methylpiperidine-3-carboxylic acid
CID 178195821
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 178195724
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178195550
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid
CID 178195621
(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 178192557
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-methylpiperidine-2-carboxylic acid
CID 178195545
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178198849
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178195794
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-5-methoxypentanoic acid
CID 178195673

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 178196010) is 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1C(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ATHKBNYVZFKMFC-NUAUYEDOSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-34-16-27(25(31)32)11-6-12-29(27)24(30)22-13-17(22)14-28-26(33)35-15-23-20-9-4-2-7-18(20)19-8-3-5-10-21(19)23/h2-5,7-10,17,22-23H,6,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,22-,27?/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178196010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).