tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid

C18H27FN2O5 — CID 159864662

IUPACtert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCNC1.COc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H20N2O2.C8H7FO3/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-12-7-4-5(8(10)11)2-3-6(7)9/h8,11H,4-7H2,1-3H3,(H,12,13);2-4H,1H3,(H,10,11)/t8-;/m1./s1
InChIKeyNROTUGJNMOSSKG-DDWIOCJRSA-N
MW370.42 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid

tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid (PubChem CID 159864662) has the molecular formula C18H27FN2O5 and a molecular weight of 370.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid.

Molecular Properties

Compound Nametert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
PubChem CID159864662
Molecular FormulaC18H27FN2O5
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Nametert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCNC1.COc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H20N2O2.C8H7FO3/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-12-7-4-5(8(10)11)2-3-6(7)9/h8,11H,4-7H2,1-3H3,(H,12,13);2-4H,1H3,(H,10,11)/t8-;/m1./s1
InChIKeyNROTUGJNMOSSKG-DDWIOCJRSA-N
XLogP2.80
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
3,5-dimethoxy-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429058
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
4-amino-2-fluoro-5-methoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 89192588
4-chloro-2-methoxy-N-piperidin-3-ylbenzamide
CID 63321384
tert-butyl N-[[(3R)-piperidin-3-yl]amino]carbamate
CID 71023711
4-cyclopentyloxy-3-methoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid?
The IUPAC name of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid (CID 159864662) is tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid.
What is the SMILES notation for tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid?
The canonical SMILES for tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid is CC(C)(C)OC(=O)N[C@@H]1CCCNC1.COc1cc(C(=O)O)ccc1F.
What is the InChIKey of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid?
The InChIKey is NROTUGJNMOSSKG-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H20N2O2.C8H7FO3/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-12-7-4-5(8(10)11)2-3-6(7)9/h8,11H,4-7H2,1-3H3,(H,12,13);2-4H,1H3,(H,10,11)/t8-;/m1./s1.
What are the key properties of tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid?
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid has a molecular weight of 370.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid is sourced from PubChem (CID 159864662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).