trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C16H29BN2O4 — CID 167649309

IUPACtrans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCB(O)CCCC[C@@]1(C(=O)O)CC[C@H](NC(=O)[C@@H]2CCCN2)C1
InChIInChI=1S/C16H29BN2O4/c1-17(23)9-3-2-7-16(15(21)22)8-6-12(11-16)19-14(20)13-5-4-10-18-13/h12-13,18,23H,2-11H2,1H3,(H,19,20)(H,21,22)/t12-,13-,16+/m0/s1
InChIKeyOKTDLJFYYXIQEI-HEHGZKQESA-N
MW324.23 g/mol
LogP1.26
Rot. Bonds8

About trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid

trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 167649309) has the molecular formula C16H29BN2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID167649309
Molecular FormulaC16H29BN2O4
Molecular Weight324.23 g/mol
Exact Mass324.22
IUPAC Nametrans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCB(O)CCCC[C@@]1(C(=O)O)CC[C@H](NC(=O)[C@@H]2CCCN2)C1
InChIInChI=1S/C16H29BN2O4/c1-17(23)9-3-2-7-16(15(21)22)8-6-12(11-16)19-14(20)13-5-4-10-18-13/h12-13,18,23H,2-11H2,1H3,(H,19,20)(H,21,22)/t12-,13-,16+/m0/s1
InChIKeyOKTDLJFYYXIQEI-HEHGZKQESA-N
XLogP1.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-hydroxy-3-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 90063250
4-methyl-1-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901353
trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
(2S)-N-cyclopropylpyrrolidine-2-carboxamide;hydrochloride
CID 66855012
(2R)-N-(2,2-diethyloxan-4-yl)pyrrolidine-2-carboxamide
CID 104901402
N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 18072889
N-(1-ethylazetidin-3-yl)pyrrolidine-2-carboxamide
CID 130638003
(2S)-N-(3,5-dimethylcyclohexyl)pyrrolidine-2-carboxamide
CID 64733303
trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442641
(2S)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 130690073
(2S)-N-cyclopent-3-en-1-ylpyrrolidine-2-carboxamide
CID 104863890

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 167649309) is trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid is CB(O)CCCC[C@@]1(C(=O)O)CC[C@H](NC(=O)[C@@H]2CCCN2)C1.
What is the InChIKey of trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is OKTDLJFYYXIQEI-HEHGZKQESA-N. The full InChI is InChI=1S/C16H29BN2O4/c1-17(23)9-3-2-7-16(15(21)22)8-6-12(11-16)19-14(20)13-5-4-10-18-13/h12-13,18,23H,2-11H2,1H3,(H,19,20)(H,21,22)/t12-,13-,16+/m0/s1.
What are the key properties of trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 324.23 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 167649309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).