(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide

C19H30N2O2 — CID 120784542

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C(C)C)cc1
InChIInChI=1S/C19H30N2O2/c1-12(2)14-5-7-15(8-6-14)18(13(3)4)21-19(22)17-10-9-16(11-20)23-17/h5-8,12-13,16-18H,9-11,20H2,1-4H3,(H,21,22)/t16-,17+,18?/m1/s1
InChIKeyKACBKJMBMZHSSW-DVKDBIPTSA-N
MW318.46 g/mol
LogP3.13
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide (PubChem CID 120784542) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
PubChem CID120784542
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C(C)C)cc1
InChIInChI=1S/C19H30N2O2/c1-12(2)14-5-7-15(8-6-14)18(13(3)4)21-19(22)17-10-9-16(11-20)23-17/h5-8,12-13,16-18H,9-11,20H2,1-4H3,(H,21,22)/t16-,17+,18?/m1/s1
InChIKeyKACBKJMBMZHSSW-DVKDBIPTSA-N
XLogP3.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride
CID 120784713
(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 120794616
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
5-(aminomethyl)-N-but-3-yn-2-yloxolane-2-carboxamide
CID 114417274
(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
CID 120796670
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide (CID 120784542) is (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide is CC(C)c1ccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C(C)C)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide?
The InChIKey is KACBKJMBMZHSSW-DVKDBIPTSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-12(2)14-5-7-15(8-6-14)18(13(3)4)21-19(22)17-10-9-16(11-20)23-17/h5-8,12-13,16-18H,9-11,20H2,1-4H3,(H,21,22)/t16-,17+,18?/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide has a molecular weight of 318.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide is sourced from PubChem (CID 120784542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).