tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate

C23H35N3O4 — CID 99788154

IUPACtert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]([C@@H](NCCC(=O)NCc2ccccc2)C2CC2)C1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-22(28)26-13-14-29-19(16-26)21(18-9-10-18)24-12-11-20(27)25-15-17-7-5-4-6-8-17/h4-8,18-19,21,24H,9-16H2,1-3H3,(H,25,27)/t19-,21+/m1/s1
InChIKeyUPCBSYRYMLWTSY-CTNGQTDRSA-N
MW417.55 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate (PubChem CID 99788154) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
PubChem CID99788154
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]([C@@H](NCCC(=O)NCc2ccccc2)C2CC2)C1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-22(28)26-13-14-29-19(16-26)21(18-9-10-18)24-12-11-20(27)25-15-17-7-5-4-6-8-17/h4-8,18-19,21,24H,9-16H2,1-3H3,(H,25,27)/t19-,21+/m1/s1
InChIKeyUPCBSYRYMLWTSY-CTNGQTDRSA-N
XLogP2.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 102562045
tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 100680463
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
benzyl (2S)-2-[(1R)-1-(benzylamino)ethyl]morpholine-4-carboxylate
CID 97353124
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl (2S)-2-[(R)-cyclopropyl-[(5-morpholin-4-yl-2-pyridinyl)amino]methyl]morpholine-4-carboxylate
CID 100680867
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl 2-[[[(1S)-2-phenylcyclopropyl]amino]methyl]morpholine-4-carboxylate
CID 70810940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate (CID 99788154) is tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H]([C@@H](NCCC(=O)NCc2ccccc2)C2CC2)C1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
The InChIKey is UPCBSYRYMLWTSY-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-23(2,3)30-22(28)26-13-14-29-19(16-26)21(18-9-10-18)24-12-11-20(27)25-15-17-7-5-4-6-8-17/h4-8,18-19,21,24H,9-16H2,1-3H3,(H,25,27)/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate is sourced from PubChem (CID 99788154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).