tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid

C15H25N3O2 — CID 66594636

IUPACtert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid
SMILESC[C@@H](CCNCc1cccnc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-12(18(14(19)20)15(2,3)4)7-9-17-11-13-6-5-8-16-10-13/h5-6,8,10,12,17H,7,9,11H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyVAAJCOMJZJNWMS-LBPRGKRZSA-N
MW279.38 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid

tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid (PubChem CID 66594636) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid
PubChem CID66594636
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid
SMILESC[C@@H](CCNCc1cccnc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-12(18(14(19)20)15(2,3)4)7-9-17-11-13-6-5-8-16-10-13/h5-6,8,10,12,17H,7,9,11H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyVAAJCOMJZJNWMS-LBPRGKRZSA-N
XLogP2.73
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
N-benzyl-N-methyl-3-(pyridin-3-ylmethylamino)propanamide
CID 109020395
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
2,3-dimethyl-1-(pyridin-3-ylmethylamino)pentan-2-ol
CID 111118943
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
2-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)ethanamine
CID 106513112
3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
CID 143466705
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
2-methyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 63934733
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid (CID 66594636) is tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid is C[C@@H](CCNCc1cccnc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid?
The InChIKey is VAAJCOMJZJNWMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(18(14(19)20)15(2,3)4)7-9-17-11-13-6-5-8-16-10-13/h5-6,8,10,12,17H,7,9,11H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid?
tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid has a molecular weight of 279.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-4-(pyridin-3-ylmethylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 66594636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).